2-hydroxy-5-methylhexanal

C7H14O2 — CID 58640151

IUPAC2-hydroxy-5-methylhexanal
SMILESCC(C)CCC(O)C=O
InChIInChI=1S/C7H14O2/c1-6(2)3-4-7(9)5-8/h5-7,9H,3-4H2,1-2H3
InChIKeyMKKPATYHOKOVFX-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.98
Rot. Bonds4

About 2-hydroxy-5-methylhexanal

2-hydroxy-5-methylhexanal (PubChem CID 58640151) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-hydroxy-5-methylhexanal.

Molecular Properties

Compound Name2-hydroxy-5-methylhexanal
PubChem CID58640151
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name2-hydroxy-5-methylhexanal
SMILESCC(C)CCC(O)C=O
InChIInChI=1S/C7H14O2/c1-6(2)3-4-7(9)5-8/h5-7,9H,3-4H2,1-2H3
InChIKeyMKKPATYHOKOVFX-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-hydroxy-5-methylhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-5-methyl-hexan-2-one
CID 11815386
2-Hydroxy-5-methyl-hexan-3-one
CID 10920542
2-Hydroxy-2,5-dimethylhexanedial
CID 23410
2-Hydroxyhexanal
CID 38883
6-Hydroxy-4-methylhexanal
CID 23424372
(2R)-2-hydroxyhexanal
CID 11332445
(s)-2-Hydroxy-5-methyl-3-hexanone
CID 76964561
3-Hydroxy-5-methylhexanal
CID 87291070
2(s)-Hydroxy-1-hexanone
CID 89043332
6-Hydroxy-5-methylhexanal
CID 89383290
2-(1-Hydroxyethyl)pentanal
CID 139213369
6-Hydroxy-2-methylhexanal
CID 10080433

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methylhexanal?
The IUPAC name of 2-hydroxy-5-methylhexanal (CID 58640151) is 2-hydroxy-5-methylhexanal.
What is the SMILES notation for 2-hydroxy-5-methylhexanal?
The canonical SMILES for 2-hydroxy-5-methylhexanal is CC(C)CCC(O)C=O.
What is the InChIKey of 2-hydroxy-5-methylhexanal?
The InChIKey is MKKPATYHOKOVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2)3-4-7(9)5-8/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 2-hydroxy-5-methylhexanal?
2-hydroxy-5-methylhexanal has a molecular weight of 130.19 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methylhexanal is sourced from PubChem (CID 58640151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).